sdf import in 2.3 version
New 2.3 version of IJChem does not recognise fields (but structure field) in a sdf file. Previous 2.1 version (installed at the same compouter) read this sdf file like a charm.
What could it be?
Thanks in advance
Can you provide us with a few records of the SD file so that we can examine this?
(if necessary send privately by mail to tdudgeon _at_ chemaxon.com
first several structures
Thanks you we are investigating it.
Its probably something wrong with the format of the SD file, but we need to find out what.
Do you have any good news?
Otherwise it seemsworth to switch back to older version I used (2.1)
The problem is with the recognition of the structure format. The line:
-- StrEd --
is causing the format to be incorrectly recognised.
We are fixing this problem.
In the meantime if you replace all instances of this text with something more standard e.g. "-ISIS-" then the file seems to import OK.
sed -i 's/--\ StrEd\ --/2D/g' en804WDL_627286.sdf
and I am in game
BTW. Some time ago I requested a feature that allow to perform lists logical operations using custom field like "idnumber" in example. sdf file. Have you implemented it?
With kind regards,
We have this on the plans, but it is not yet impmented.